REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qrn_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.016 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 I N 1.546 122.090 120.570 -0.043 0.000 2.472 1 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 1 I C -0.699 175.443 176.117 0.042 0.000 1.016 1 I CA 0.304 61.572 61.300 -0.054 0.000 1.348 1 I CB 1.215 39.094 38.000 -0.202 0.000 1.417 1 I HN 0.683 nan 8.210 nan 0.000 0.521 2 Q N 5.577 125.422 119.800 0.076 0.000 2.269 2 Q HA 0.458 4.798 4.340 -0.000 0.000 0.263 2 Q C -1.094 175.012 176.000 0.176 0.000 0.983 2 Q CA -0.642 55.262 55.803 0.169 0.000 0.777 2 Q CB 2.782 31.598 28.738 0.131 0.000 1.273 2 Q HN 0.507 nan 8.270 nan 0.000 0.440 3 R N 0.981 121.641 120.500 0.265 0.000 2.562 3 R HA 0.527 4.867 4.340 -0.000 0.000 0.298 3 R C -0.694 175.743 176.300 0.229 0.000 0.961 3 R CA -0.695 55.531 56.100 0.210 0.000 0.881 3 R CB 2.023 32.436 30.300 0.188 0.000 1.159 3 R HN 0.355 nan 8.270 nan 0.000 0.450 4 T N 5.200 119.847 114.554 0.154 0.000 2.832 4 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 4 T C -2.072 172.668 174.700 0.067 0.000 0.968 4 T CA -1.123 61.042 62.100 0.109 0.000 1.107 4 T CB 0.896 69.818 68.868 0.090 0.000 0.916 4 T HN 0.366 nan 8.240 nan 0.000 0.517 5 P HA 0.159 nan 4.420 nan 0.000 0.268 5 P C -0.811 176.501 177.300 0.020 0.000 1.205 5 P CA -0.337 62.748 63.100 -0.025 0.000 0.771 5 P CB 0.719 32.218 31.700 -0.334 0.000 0.858 6 K N 3.448 123.893 120.400 0.076 0.000 2.234 6 K HA 0.466 4.786 4.320 -0.000 0.000 0.277 6 K C -0.018 176.627 176.600 0.076 0.000 1.038 6 K CA -0.601 55.732 56.287 0.078 0.000 0.888 6 K CB 0.823 33.385 32.500 0.104 0.000 1.091 6 K HN 0.451 nan 8.250 nan 0.000 0.467 7 I N 3.095 123.707 120.570 0.070 0.000 2.339 7 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 7 I C -0.202 176.006 176.117 0.151 0.000 0.994 7 I CA -0.525 60.826 61.300 0.086 0.000 1.191 7 I CB 1.279 39.303 38.000 0.039 0.000 1.343 7 I HN 0.374 nan 8.210 nan 0.000 0.458 8 Q N 5.450 125.394 119.800 0.239 0.000 2.309 8 Q HA 0.478 4.818 4.340 -0.000 0.000 0.270 8 Q C -1.282 174.976 176.000 0.431 0.000 1.023 8 Q CA -0.569 55.420 55.803 0.311 0.000 0.758 8 Q CB 3.511 32.437 28.738 0.314 0.000 1.247 8 Q HN 0.500 nan 8.270 nan 0.000 0.455 9 V N 5.454 125.595 119.914 0.378 0.000 2.357 9 V HA 0.634 4.754 4.120 -0.000 0.000 0.284 9 V C -1.617 174.770 176.094 0.488 0.000 1.018 9 V CA -0.158 62.332 62.300 0.317 0.000 0.841 9 V CB 0.416 32.367 31.823 0.213 0.000 0.991 9 V HN 0.722 nan 8.190 nan 0.000 0.437 10 Y N 2.984 123.372 120.300 0.147 0.000 2.829 10 Y HA 0.876 5.426 4.550 -0.000 0.000 0.322 10 Y C -0.281 175.622 175.900 0.005 0.000 1.357 10 Y CA -0.974 57.261 58.100 0.225 0.000 1.081 10 Y CB 0.999 39.570 38.460 0.185 0.000 1.339 10 Y HN 0.573 nan 8.280 nan 0.000 0.469 11 S N 0.099 115.932 115.700 0.222 0.000 2.568 11 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 11 S C 0.605 175.282 174.600 0.128 0.000 1.082 11 S CA -0.669 57.567 58.200 0.060 0.000 1.009 11 S CB 2.301 65.664 63.200 0.272 0.000 1.069 11 S HN 1.005 nan 8.310 nan 0.000 0.500 12 R N 0.586 121.092 120.500 0.010 0.000 2.081 12 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 12 R C 0.022 176.159 176.300 -0.272 0.000 1.131 12 R CA 1.280 57.278 56.100 -0.170 0.000 0.960 12 R CB -0.154 29.956 30.300 -0.316 0.000 0.856 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.860 118.319 119.070 0.181 0.000 2.731 13 H HA 0.357 4.913 4.556 -0.000 0.000 0.368 13 H C -2.405 173.028 175.328 0.174 0.000 1.168 13 H CA -2.897 53.241 56.048 0.149 0.000 1.181 13 H CB 1.353 31.187 29.762 0.120 0.000 1.743 13 H HN -0.018 nan 8.280 nan 0.000 0.547 14 P HA 0.008 nan 4.420 nan 0.000 0.262 14 P C -0.584 176.850 177.300 0.223 0.000 1.182 14 P CA 0.153 63.385 63.100 0.220 0.000 0.761 14 P CB 0.288 32.077 31.700 0.149 0.000 0.795 15 A N 3.962 126.947 122.820 0.275 0.000 2.450 15 A HA 0.181 4.501 4.320 -0.000 0.000 0.255 15 A C 0.156 177.828 177.584 0.146 0.000 1.096 15 A CA 0.138 52.338 52.037 0.271 0.000 0.778 15 A CB -0.136 19.177 19.000 0.522 0.000 1.031 15 A HN 0.541 nan 8.150 nan 0.000 0.494 16 E N 2.415 122.666 120.200 0.084 0.000 2.283 16 E HA 0.173 4.522 4.350 -0.000 0.000 0.258 16 E C -1.160 175.448 176.600 0.014 0.000 0.893 16 E CA -0.786 55.640 56.400 0.043 0.000 0.798 16 E CB 1.109 30.824 29.700 0.025 0.000 1.242 16 E HN 0.810 nan 8.360 nan 0.000 0.414 17 N N 0.951 119.667 118.700 0.026 0.000 2.293 17 N HA 0.068 4.808 4.740 -0.000 0.000 0.253 17 N C 1.210 176.712 175.510 -0.013 0.000 1.248 17 N CA 1.666 54.724 53.050 0.013 0.000 0.845 17 N CB 0.362 38.867 38.487 0.030 0.000 1.073 17 N HN 0.838 nan 8.380 nan 0.000 0.464 18 G N 0.531 109.311 108.800 -0.033 0.000 2.267 18 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 18 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 18 G C -0.241 174.625 174.900 -0.056 0.000 0.998 18 G CA 0.149 45.227 45.100 -0.036 0.000 0.620 18 G HN 0.556 nan 8.290 nan 0.000 0.529 19 K N 1.292 121.650 120.400 -0.069 0.000 2.263 19 K HA 0.536 4.856 4.320 -0.000 0.000 0.272 19 K C 0.358 176.885 176.600 -0.122 0.000 1.033 19 K CA -0.091 56.152 56.287 -0.072 0.000 0.884 19 K CB 1.812 34.286 32.500 -0.043 0.000 1.107 19 K HN 0.176 nan 8.250 nan 0.000 0.460 20 S N 2.970 118.597 115.700 -0.121 0.000 2.561 20 S HA -0.059 4.411 4.470 -0.000 0.000 0.294 20 S C -0.030 174.486 174.600 -0.140 0.000 1.294 20 S CA 0.276 58.376 58.200 -0.166 0.000 1.055 20 S CB 0.042 63.165 63.200 -0.128 0.000 0.819 20 S HN 0.719 nan 8.310 nan 0.000 0.503 21 N N 1.819 120.389 118.700 -0.218 0.000 3.344 21 N HA 0.459 5.199 4.740 -0.000 0.000 0.296 21 N C -2.045 173.460 175.510 -0.007 0.000 1.571 21 N CA -0.515 52.523 53.050 -0.020 0.000 0.844 21 N CB 0.885 39.349 38.487 -0.038 0.000 1.718 21 N HN 0.531 nan 8.380 nan 0.000 0.589 22 F N 1.106 121.195 119.950 0.232 0.000 2.529 22 F HA 0.479 5.006 4.527 -0.000 0.000 0.320 22 F C -0.066 175.689 175.800 -0.076 0.000 1.118 22 F CA -0.760 57.318 58.000 0.128 0.000 0.915 22 F CB 1.655 40.662 39.000 0.012 0.000 1.161 22 F HN 0.223 nan 8.300 nan 0.000 0.445 23 L N 4.799 125.810 121.223 -0.354 0.000 2.289 23 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 23 L C -1.017 175.568 176.870 -0.474 0.000 1.049 23 L CA -0.217 54.085 54.840 -0.896 0.000 0.804 23 L CB 0.552 41.531 42.059 -1.800 0.000 1.195 23 L HN 0.480 nan 8.230 nan 0.000 0.428 24 N N 3.267 121.627 118.700 -0.567 0.000 2.272 24 N HA 0.543 5.283 4.740 -0.000 0.000 0.305 24 N C -1.571 173.712 175.510 -0.378 0.000 1.103 24 N CA -0.354 52.394 53.050 -0.502 0.000 0.791 24 N CB 1.913 39.799 38.487 -1.003 0.000 1.356 24 N HN 0.654 nan 8.380 nan 0.000 0.486 25 c N 2.661 121.221 118.600 -0.067 0.000 2.442 25 c HA 0.472 5.042 4.570 -0.000 0.000 0.335 25 c C -1.465 172.792 174.090 0.279 0.000 1.134 25 c CA -0.744 55.638 56.329 0.089 0.000 1.344 25 c CB -1.115 41.419 42.510 0.040 0.000 1.956 25 c HN 0.717 nan 8.230 nan 0.000 0.438 26 Y N 6.806 127.246 120.300 0.233 0.000 2.356 26 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 26 Y C -0.119 175.926 175.900 0.241 0.000 0.958 26 Y CA -0.631 57.641 58.100 0.286 0.000 1.196 26 Y CB 1.267 39.946 38.460 0.366 0.000 1.137 26 Y HN 0.681 nan 8.280 nan 0.000 0.485 27 V N 3.753 123.634 119.914 -0.056 0.000 2.394 27 V HA 0.892 5.012 4.120 -0.000 0.000 0.282 27 V C -0.381 175.692 176.094 -0.035 0.000 1.031 27 V CA -0.176 62.084 62.300 -0.067 0.000 0.881 27 V CB 0.583 32.313 31.823 -0.155 0.000 0.982 27 V HN 0.812 nan 8.190 nan 0.000 0.451 28 S N 2.010 117.747 115.700 0.062 0.000 2.651 28 S HA 0.848 5.318 4.470 -0.000 0.000 0.279 28 S C 0.709 175.473 174.600 0.273 0.000 1.148 28 S CA -0.176 58.106 58.200 0.136 0.000 0.837 28 S CB 1.222 64.374 63.200 -0.080 0.000 1.138 28 S HN 2.533 nan 8.310 nan 0.000 0.478 29 G N 0.387 109.291 108.800 0.173 0.000 2.203 29 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 29 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 29 G C -0.208 174.797 174.900 0.175 0.000 1.012 29 G CA 0.874 46.053 45.100 0.131 0.000 0.749 29 G HN 1.465 nan 8.290 nan 0.000 0.512 30 F N -1.723 118.270 119.950 0.073 0.000 2.457 30 F HA 0.930 5.457 4.527 0.000 0.000 0.330 30 F C 0.139 176.106 175.800 0.279 0.000 1.069 30 F CA -1.929 56.094 58.000 0.039 0.000 1.009 30 F CB 1.228 40.069 39.000 -0.265 0.000 1.276 30 F HN 0.242 nan 8.300 nan 0.000 0.492 31 H N -0.408 118.920 119.070 0.430 0.000 3.120 31 H HA 0.284 4.840 4.556 -0.000 0.000 0.314 31 H C -2.962 172.685 175.328 0.531 0.000 1.151 31 H CA -1.229 55.094 56.048 0.458 0.000 1.404 31 H CB 2.251 32.117 29.762 0.174 0.000 2.031 31 H HN 0.507 nan 8.280 nan 0.000 0.513 32 P HA 0.008 nan 4.420 nan 0.000 0.275 32 P C 0.476 177.967 177.300 0.319 0.000 1.270 32 P CA 0.152 63.413 63.100 0.268 0.000 0.791 32 P CB 0.776 32.567 31.700 0.153 0.000 1.089 33 S N -1.729 113.919 115.700 -0.088 0.000 2.383 33 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 33 S C 0.505 175.119 174.600 0.024 0.000 1.026 33 S CA 0.696 58.667 58.200 -0.382 0.000 0.981 33 S CB -1.176 61.508 63.200 -0.860 0.000 0.818 33 S HN 0.394 nan 8.310 nan 0.000 0.472 34 D N 1.795 122.204 120.400 0.015 0.000 2.502 34 D HA 0.378 5.018 4.640 -0.000 0.000 0.249 34 D C -0.472 175.893 176.300 0.109 0.000 1.188 34 D CA 0.784 54.792 54.000 0.015 0.000 0.890 34 D CB 0.192 40.967 40.800 -0.042 0.000 1.140 34 D HN 0.414 nan 8.370 nan 0.000 0.505 35 I N 1.235 121.831 120.570 0.043 0.000 2.775 35 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 35 I C -1.247 174.810 176.117 -0.100 0.000 1.287 35 I CA -0.692 60.588 61.300 -0.034 0.000 1.029 35 I CB 2.122 39.940 38.000 -0.302 0.000 1.282 35 I HN 0.128 nan 8.210 nan 0.000 0.426 36 E N 6.431 126.550 120.200 -0.135 0.000 2.155 36 E HA 0.589 4.939 4.350 -0.000 0.000 0.264 36 E C -1.930 174.515 176.600 -0.259 0.000 0.886 36 E CA -0.592 55.718 56.400 -0.150 0.000 0.752 36 E CB 1.872 31.515 29.700 -0.095 0.000 1.133 36 E HN 0.382 nan 8.360 nan 0.000 0.414 37 V N 4.691 124.356 119.914 -0.416 0.000 2.487 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 37 V C -0.597 175.219 176.094 -0.462 0.000 1.028 37 V CA -0.810 61.105 62.300 -0.643 0.000 0.860 37 V CB 1.830 32.775 31.823 -1.465 0.000 0.991 37 V HN 0.719 nan 8.190 nan 0.000 0.427 38 D N 3.533 123.774 120.400 -0.264 0.000 2.780 38 D HA 0.557 5.197 4.640 -0.000 0.000 0.242 38 D C -0.834 175.413 176.300 -0.087 0.000 1.135 38 D CA -0.313 53.614 54.000 -0.123 0.000 0.859 38 D CB 2.710 43.468 40.800 -0.070 0.000 1.530 38 D HN 0.325 nan 8.370 nan 0.000 0.493 39 L N 2.520 123.721 121.223 -0.036 0.000 2.289 39 L HA 0.479 4.819 4.340 -0.000 0.000 0.285 39 L C -0.162 176.719 176.870 0.017 0.000 1.049 39 L CA -0.632 54.196 54.840 -0.021 0.000 0.804 39 L CB 1.006 43.042 42.059 -0.039 0.000 1.195 39 L HN 0.143 nan 8.230 nan 0.000 0.428 40 L N 3.619 124.870 121.223 0.047 0.000 2.334 40 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 40 L C -0.332 176.596 176.870 0.096 0.000 1.013 40 L CA -0.751 54.122 54.840 0.056 0.000 0.816 40 L CB 1.937 44.012 42.059 0.027 0.000 1.278 40 L HN 0.516 nan 8.230 nan 0.000 0.431 41 K N 2.729 123.132 120.400 0.006 0.000 2.579 41 K HA 0.275 4.595 4.320 -0.000 0.000 0.250 41 K C -0.631 175.874 176.600 -0.158 0.000 0.952 41 K CA -0.475 55.694 56.287 -0.196 0.000 0.857 41 K CB 0.680 33.133 32.500 -0.077 0.000 1.123 41 K HN 0.683 nan 8.250 nan 0.000 0.433 42 N N 3.113 121.702 118.700 -0.186 0.000 2.740 42 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 42 N C 0.428 175.907 175.510 -0.052 0.000 1.062 42 N CA 1.442 54.431 53.050 -0.102 0.000 0.704 42 N CB -1.309 37.121 38.487 -0.094 0.000 0.968 42 N HN 1.124 nan 8.380 nan 0.000 0.547 43 G N -1.144 107.634 108.800 -0.037 0.000 2.155 43 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 43 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 43 G C -0.162 174.730 174.900 -0.013 0.000 0.983 43 G CA 0.845 45.934 45.100 -0.017 0.000 0.676 43 G HN 0.558 nan 8.290 nan 0.000 0.528 44 E N -0.066 120.126 120.200 -0.014 0.000 2.199 44 E HA 0.591 4.941 4.350 -0.000 0.000 0.269 44 E C 0.725 177.329 176.600 0.006 0.000 0.899 44 E CA -0.906 55.491 56.400 -0.005 0.000 0.772 44 E CB 0.605 30.302 29.700 -0.006 0.000 1.155 44 E HN 0.306 nan 8.360 nan 0.000 0.408 45 R N 2.868 123.371 120.500 0.005 0.000 2.583 45 R HA 0.082 4.422 4.340 -0.000 0.000 0.274 45 R C -0.108 176.204 176.300 0.019 0.000 0.998 45 R CA 0.491 56.596 56.100 0.009 0.000 1.081 45 R CB 0.225 30.528 30.300 0.005 0.000 0.940 45 R HN 0.536 nan 8.270 nan 0.000 0.413 46 I N 3.359 123.944 120.570 0.024 0.000 2.321 46 I HA 0.041 4.211 4.170 -0.000 0.000 0.291 46 I C 1.227 177.354 176.117 0.018 0.000 0.998 46 I CA -0.104 61.214 61.300 0.030 0.000 1.227 46 I CB 1.648 39.670 38.000 0.037 0.000 1.368 46 I HN 0.651 nan 8.210 nan 0.000 0.466 47 E N 4.542 124.751 120.200 0.014 0.000 2.028 47 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 47 E C 0.456 177.054 176.600 -0.004 0.000 0.984 47 E CA 0.855 57.260 56.400 0.009 0.000 0.800 47 E CB 0.177 29.881 29.700 0.007 0.000 0.758 47 E HN 0.416 nan 8.360 nan 0.000 0.448 48 K N 1.866 122.257 120.400 -0.015 0.000 2.243 48 K HA 0.128 4.448 4.320 -0.000 0.000 0.232 48 K C -1.215 175.343 176.600 -0.071 0.000 1.237 48 K CA -0.100 56.163 56.287 -0.040 0.000 1.161 48 K CB 0.220 32.699 32.500 -0.034 0.000 1.505 48 K HN -0.085 nan 8.250 nan 0.000 0.271 49 V N 2.407 122.277 119.914 -0.072 0.000 2.448 49 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 49 V C 0.026 175.997 176.094 -0.205 0.000 1.025 49 V CA -0.865 61.370 62.300 -0.109 0.000 0.859 49 V CB 1.718 33.556 31.823 0.024 0.000 0.988 49 V HN 0.498 nan 8.190 nan 0.000 0.431 50 E N 4.041 123.942 120.200 -0.499 0.000 2.248 50 E HA 0.542 4.892 4.350 -0.000 0.000 0.272 50 E C -0.903 175.352 176.600 -0.575 0.000 1.008 50 E CA -0.621 55.392 56.400 -0.645 0.000 0.856 50 E CB 1.640 30.804 29.700 -0.892 0.000 1.120 50 E HN 0.898 nan 8.360 nan 0.000 0.397 51 H N -1.400 117.429 119.070 -0.401 0.000 2.851 51 H HA 0.393 4.949 4.556 -0.000 0.000 0.372 51 H C -0.757 174.486 175.328 -0.142 0.000 1.158 51 H CA -1.026 54.749 56.048 -0.453 0.000 1.159 51 H CB 1.297 30.431 29.762 -1.047 0.000 1.757 51 H HN 0.512 nan 8.280 nan 0.000 0.546 52 S N 1.833 117.622 115.700 0.149 0.000 2.634 52 S HA 0.062 4.532 4.470 -0.000 0.000 0.261 52 S C -0.073 174.637 174.600 0.184 0.000 1.271 52 S CA -0.803 57.495 58.200 0.163 0.000 0.985 52 S CB 0.741 64.058 63.200 0.195 0.000 0.968 52 S HN 0.630 nan 8.310 nan 0.000 0.568 53 D N 0.968 121.444 120.400 0.127 0.000 2.351 53 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 53 D C 0.149 176.482 176.300 0.054 0.000 1.137 53 D CA -0.323 53.732 54.000 0.092 0.000 0.879 53 D CB 0.778 41.611 40.800 0.055 0.000 1.181 53 D HN 0.458 nan 8.370 nan 0.000 0.448 54 L N 2.400 123.636 121.223 0.022 0.000 2.593 54 L HA 0.017 4.357 4.340 -0.000 0.000 0.287 54 L C 0.265 177.089 176.870 -0.076 0.000 1.243 54 L CA 1.186 56.006 54.840 -0.033 0.000 0.890 54 L CB 0.374 42.382 42.059 -0.086 0.000 1.134 54 L HN 0.340 nan 8.230 nan 0.000 0.502 55 S N 2.817 118.385 115.700 -0.221 0.000 2.727 55 S HA 0.852 5.322 4.470 -0.000 0.000 0.278 55 S C -1.360 172.959 174.600 -0.469 0.000 1.186 55 S CA -0.195 57.748 58.200 -0.428 0.000 0.836 55 S CB 0.718 63.551 63.200 -0.613 0.000 1.186 55 S HN 0.665 nan 8.310 nan 0.000 0.499 56 F N -0.725 118.965 119.950 -0.433 0.000 2.711 56 F HA 0.856 5.383 4.527 -0.000 0.000 0.313 56 F C -0.252 175.515 175.800 -0.056 0.000 1.141 56 F CA -0.899 56.912 58.000 -0.315 0.000 0.941 56 F CB 0.829 39.628 39.000 -0.335 0.000 1.349 56 F HN 0.406 nan 8.300 nan 0.000 0.464 57 S N 0.211 116.062 115.700 0.252 0.000 2.719 57 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 57 S C 0.853 175.431 174.600 -0.035 0.000 1.137 57 S CA -0.796 57.489 58.200 0.141 0.000 1.012 57 S CB 1.250 64.530 63.200 0.132 0.000 1.134 57 S HN 0.698 nan 8.310 nan 0.000 0.544 58 K N 1.251 121.575 120.400 -0.125 0.000 2.113 58 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 58 K C 0.953 177.267 176.600 -0.478 0.000 1.047 58 K CA 1.757 57.873 56.287 -0.284 0.000 0.928 58 K CB -0.306 32.090 32.500 -0.174 0.000 0.716 58 K HN 0.625 nan 8.250 nan 0.000 0.446 59 D N -1.268 118.960 120.400 -0.287 0.000 2.325 59 D HA -0.111 4.529 4.640 -0.000 0.000 0.234 59 D C -0.356 175.849 176.300 -0.158 0.000 1.122 59 D CA -0.152 53.710 54.000 -0.230 0.000 0.850 59 D CB -0.586 40.171 40.800 -0.070 0.000 0.921 59 D HN 0.448 nan 8.370 nan 0.000 0.513 60 W N 0.067 121.290 121.300 -0.129 0.000 2.062 60 W HA -0.289 4.371 4.660 -0.000 0.000 0.257 60 W C 0.299 176.542 176.519 -0.459 0.000 1.024 60 W CA 0.462 57.582 57.345 -0.376 0.000 0.471 60 W CB -2.538 26.659 29.460 -0.438 0.000 2.039 60 W HN 0.211 nan 8.180 nan 0.000 1.321 61 S N 0.584 116.221 115.700 -0.106 0.000 2.565 61 S HA 0.592 5.062 4.470 -0.000 0.000 0.276 61 S C -0.169 174.245 174.600 -0.310 0.000 1.326 61 S CA -0.664 57.432 58.200 -0.174 0.000 1.045 61 S CB 0.777 63.960 63.200 -0.030 0.000 0.918 61 S HN 0.068 nan 8.310 nan 0.000 0.505 62 F N 1.858 121.586 119.950 -0.370 0.000 2.371 62 F HA 0.542 5.069 4.527 -0.000 0.000 0.329 62 F C 0.216 175.633 175.800 -0.639 0.000 1.107 62 F CA -0.712 56.904 58.000 -0.640 0.000 1.137 62 F CB 0.664 39.045 39.000 -1.032 0.000 1.214 62 F HN 0.739 nan 8.300 nan 0.000 0.536 63 Y N 0.573 120.841 120.300 -0.053 0.000 2.504 63 Y HA 0.819 5.369 4.550 -0.000 0.000 0.344 63 Y C -2.122 173.860 175.900 0.137 0.000 1.023 63 Y CA -1.982 56.119 58.100 0.002 0.000 1.020 63 Y CB 0.941 39.379 38.460 -0.036 0.000 1.282 63 Y HN 0.480 nan 8.280 nan 0.000 0.454 64 L N 3.761 125.219 121.223 0.391 0.000 2.424 64 L HA 0.702 5.041 4.340 -0.000 0.000 0.258 64 L C -1.804 175.309 176.870 0.405 0.000 0.995 64 L CA -0.933 54.142 54.840 0.392 0.000 0.821 64 L CB 2.405 44.728 42.059 0.439 0.000 1.383 64 L HN 0.843 nan 8.230 nan 0.000 0.410 65 L N 2.668 124.134 121.223 0.404 0.000 2.356 65 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 65 L C -1.826 175.255 176.870 0.353 0.000 0.996 65 L CA -0.127 54.982 54.840 0.449 0.000 0.822 65 L CB 1.503 43.793 42.059 0.384 0.000 1.256 65 L HN 0.440 nan 8.230 nan 0.000 0.413 66 Y N 5.396 125.855 120.300 0.266 0.000 2.364 66 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 66 Y C -0.717 175.311 175.900 0.213 0.000 0.975 66 Y CA -0.366 57.858 58.100 0.208 0.000 1.089 66 Y CB 1.640 40.151 38.460 0.084 0.000 1.192 66 Y HN 0.621 nan 8.280 nan 0.000 0.454 67 Y N -0.652 119.690 120.300 0.070 0.000 2.597 67 Y HA 0.837 5.387 4.550 -0.000 0.000 0.340 67 Y C -0.941 174.975 175.900 0.026 0.000 1.097 67 Y CA -1.153 56.944 58.100 -0.004 0.000 1.037 67 Y CB 2.178 40.626 38.460 -0.020 0.000 1.305 67 Y HN 0.498 nan 8.280 nan 0.000 0.463 68 T N 0.800 115.387 114.554 0.056 0.000 2.932 68 T HA 0.233 4.583 4.350 -0.000 0.000 0.318 68 T C -1.784 172.902 174.700 -0.022 0.000 1.265 68 T CA -0.659 61.418 62.100 -0.038 0.000 1.036 68 T CB 1.760 70.548 68.868 -0.133 0.000 1.209 68 T HN 0.876 nan 8.240 nan 0.000 0.484 69 E N 2.703 122.835 120.200 -0.114 0.000 2.313 69 E HA 0.555 4.905 4.350 -0.000 0.000 0.276 69 E C -0.991 175.561 176.600 -0.079 0.000 1.031 69 E CA -0.497 55.671 56.400 -0.387 0.000 0.857 69 E CB 0.440 29.848 29.700 -0.487 0.000 1.040 69 E HN 0.451 nan 8.360 nan 0.000 0.408 70 F N 0.120 119.830 119.950 -0.400 0.000 2.693 70 F HA 0.421 4.948 4.527 -0.000 0.000 0.309 70 F C -1.559 174.102 175.800 -0.232 0.000 1.129 70 F CA -1.315 56.504 58.000 -0.302 0.000 0.948 70 F CB 1.197 39.911 39.000 -0.476 0.000 1.315 70 F HN 0.094 nan 8.300 nan 0.000 0.447 71 T N 4.371 118.679 114.554 -0.410 0.000 2.977 71 T HA 0.439 4.789 4.350 -0.000 0.000 0.346 71 T C -2.729 171.753 174.700 -0.364 0.000 1.140 71 T CA -1.050 60.787 62.100 -0.439 0.000 1.040 71 T CB 0.963 69.724 68.868 -0.178 0.000 1.046 71 T HN 0.511 nan 8.240 nan 0.000 0.494 72 P HA 0.228 nan 4.420 nan 0.000 0.269 72 P C -0.145 177.204 177.300 0.081 0.000 1.215 72 P CA -0.075 62.988 63.100 -0.061 0.000 0.780 72 P CB 0.746 32.476 31.700 0.050 0.000 0.898 73 T N -2.454 112.217 114.554 0.196 0.000 2.804 73 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 73 T C 0.868 175.647 174.700 0.132 0.000 1.099 73 T CA -0.594 61.579 62.100 0.122 0.000 1.011 73 T CB 1.254 70.180 68.868 0.096 0.000 1.291 73 T HN 0.186 nan 8.240 nan 0.000 0.523 74 E N 0.372 120.619 120.200 0.079 0.000 2.208 74 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 74 E C 1.855 178.489 176.600 0.057 0.000 0.988 74 E CA 1.149 57.584 56.400 0.059 0.000 0.828 74 E CB 0.007 29.727 29.700 0.033 0.000 0.763 74 E HN 0.806 nan 8.360 nan 0.000 0.478 75 K N -0.128 120.305 120.400 0.056 0.000 2.172 75 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 75 K C 0.442 177.064 176.600 0.036 0.000 1.040 75 K CA -0.068 56.241 56.287 0.037 0.000 0.974 75 K CB -0.153 32.360 32.500 0.021 0.000 0.857 75 K HN -0.226 nan 8.250 nan 0.000 0.464 76 D N 3.296 123.720 120.400 0.039 0.000 2.658 76 D HA -0.060 4.580 4.640 -0.000 0.000 0.230 76 D C -0.604 175.663 176.300 -0.055 0.000 1.118 76 D CA 1.081 55.057 54.000 -0.041 0.000 0.848 76 D CB 0.535 41.331 40.800 -0.005 0.000 1.160 76 D HN 0.284 nan 8.370 nan 0.000 0.497 77 E N 2.003 122.094 120.200 -0.182 0.000 2.133 77 E HA 0.260 4.610 4.350 -0.000 0.000 0.274 77 E C -0.764 175.697 176.600 -0.233 0.000 0.930 77 E CA -0.586 55.766 56.400 -0.081 0.000 0.770 77 E CB 1.059 30.742 29.700 -0.028 0.000 1.104 77 E HN 0.322 nan 8.360 nan 0.000 0.403 78 Y N 1.083 121.538 120.300 0.259 0.000 2.364 78 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 78 Y C 0.147 176.148 175.900 0.168 0.000 0.975 78 Y CA -0.658 57.540 58.100 0.164 0.000 1.089 78 Y CB 2.092 40.601 38.460 0.081 0.000 1.192 78 Y HN 0.576 nan 8.280 nan 0.000 0.454 79 A N 1.324 124.275 122.820 0.220 0.000 2.594 79 A HA 0.704 5.024 4.320 -0.000 0.000 0.291 79 A C -1.599 176.031 177.584 0.077 0.000 1.105 79 A CA -0.755 51.374 52.037 0.153 0.000 0.694 79 A CB 1.113 20.177 19.000 0.108 0.000 1.291 79 A HN 0.824 nan 8.150 nan 0.000 0.410 80 c N 0.401 119.033 118.600 0.053 0.000 2.391 80 c HA 0.867 5.437 4.570 -0.000 0.000 0.339 80 c C 0.123 174.199 174.090 -0.023 0.000 1.205 80 c CA -0.451 55.876 56.329 -0.003 0.000 1.937 80 c CB 0.754 43.262 42.510 -0.004 0.000 2.341 80 c HN 0.874 nan 8.230 nan 0.000 0.516 81 R N 4.119 124.578 120.500 -0.068 0.000 2.422 81 R HA 0.664 5.004 4.340 -0.000 0.000 0.307 81 R C -1.650 174.573 176.300 -0.127 0.000 1.004 81 R CA -0.278 55.778 56.100 -0.074 0.000 0.882 81 R CB 1.143 31.410 30.300 -0.057 0.000 1.164 81 R HN 0.686 nan 8.270 nan 0.000 0.489 82 V N 3.792 123.635 119.914 -0.119 0.000 2.581 82 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 82 V C -0.194 175.835 176.094 -0.109 0.000 1.041 82 V CA -0.911 61.292 62.300 -0.161 0.000 0.907 82 V CB 1.810 33.523 31.823 -0.183 0.000 0.994 82 V HN 0.777 nan 8.190 nan 0.000 0.442 83 N N 1.816 120.450 118.700 -0.110 0.000 2.371 83 N HA 0.428 5.168 4.740 -0.000 0.000 0.291 83 N C -1.687 173.826 175.510 0.004 0.000 1.053 83 N CA -0.452 52.569 53.050 -0.049 0.000 0.870 83 N CB 1.565 40.020 38.487 -0.054 0.000 1.503 83 N HN 0.951 nan 8.380 nan 0.000 0.485 84 H N 2.048 121.060 119.070 -0.096 0.000 3.012 84 H HA 0.109 4.665 4.556 -0.000 0.000 0.367 84 H C 1.115 176.428 175.328 -0.026 0.000 1.211 84 H CA -0.527 55.476 56.048 -0.075 0.000 1.139 84 H CB 2.079 31.781 29.762 -0.100 0.000 1.838 84 H HN 0.339 nan 8.280 nan 0.000 0.550 85 V N 1.033 120.732 119.914 -0.358 0.000 2.469 85 V HA -0.215 3.905 4.120 -0.000 0.000 0.251 85 V C 1.954 178.031 176.094 -0.029 0.000 1.064 85 V CA 2.381 64.576 62.300 -0.174 0.000 1.066 85 V CB -1.580 30.120 31.823 -0.206 0.000 0.667 85 V HN 0.826 nan 8.190 nan 0.000 0.461 86 T N -1.319 113.292 114.554 0.096 0.000 3.072 86 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 86 T C 0.681 175.444 174.700 0.106 0.000 1.127 86 T CA 0.501 62.695 62.100 0.156 0.000 1.107 86 T CB -0.677 68.358 68.868 0.279 0.000 0.910 86 T HN 0.480 nan 8.240 nan 0.000 0.513 87 L N 2.903 124.181 121.223 0.092 0.000 2.257 87 L HA 0.340 4.680 4.340 -0.000 0.000 0.290 87 L C 1.520 178.406 176.870 0.026 0.000 1.044 87 L CA -0.641 54.230 54.840 0.052 0.000 0.810 87 L CB 1.321 43.405 42.059 0.043 0.000 1.193 87 L HN 0.213 nan 8.230 nan 0.000 0.425 88 S N 1.623 117.335 115.700 0.021 0.000 2.584 88 S HA -0.051 4.419 4.470 -0.000 0.000 0.240 88 S C 0.483 175.086 174.600 0.005 0.000 0.975 88 S CA 0.398 58.605 58.200 0.011 0.000 0.949 88 S CB -0.052 63.156 63.200 0.012 0.000 0.761 88 S HN 0.718 nan 8.310 nan 0.000 0.536 89 Q N 0.332 120.134 119.800 0.005 0.000 2.617 89 Q HA 0.374 4.714 4.340 -0.000 0.000 0.270 89 Q C -3.117 172.881 176.000 -0.003 0.000 0.967 89 Q CA -1.339 54.463 55.803 -0.001 0.000 0.887 89 Q CB 1.546 30.284 28.738 0.000 0.000 1.516 89 Q HN 0.004 nan 8.270 nan 0.000 0.395 90 P HA 0.015 nan 4.420 nan 0.000 0.264 90 P C -1.047 176.244 177.300 -0.015 0.000 1.183 90 P CA 0.075 63.163 63.100 -0.019 0.000 0.763 90 P CB 0.491 32.175 31.700 -0.026 0.000 0.807 91 K N 3.359 123.748 120.400 -0.020 0.000 2.183 91 K HA 0.481 4.801 4.320 -0.000 0.000 0.274 91 K C -0.612 175.980 176.600 -0.014 0.000 1.009 91 K CA -0.515 55.765 56.287 -0.011 0.000 0.888 91 K CB 0.407 32.901 32.500 -0.009 0.000 1.078 91 K HN 0.363 nan 8.250 nan 0.000 0.459 92 I N 4.865 125.435 120.570 0.001 0.000 2.382 92 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 92 I C -0.989 175.145 176.117 0.029 0.000 1.002 92 I CA -1.214 60.091 61.300 0.009 0.000 1.135 92 I CB 1.893 39.900 38.000 0.012 0.000 1.288 92 I HN 0.276 nan 8.210 nan 0.000 0.448 93 V N 6.944 126.883 119.914 0.042 0.000 2.357 93 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 93 V C 0.231 176.390 176.094 0.108 0.000 1.018 93 V CA -0.922 61.421 62.300 0.071 0.000 0.841 93 V CB 1.425 33.295 31.823 0.079 0.000 0.991 93 V HN 0.644 nan 8.190 nan 0.000 0.437 94 K N 3.043 123.514 120.400 0.117 0.000 2.202 94 K HA 0.194 4.514 4.320 -0.000 0.000 0.264 94 K C -0.493 176.258 176.600 0.253 0.000 1.010 94 K CA -0.465 55.920 56.287 0.164 0.000 0.940 94 K CB 1.141 33.712 32.500 0.117 0.000 0.983 94 K HN 0.654 nan 8.250 nan 0.000 0.475 95 W N 2.746 124.109 121.300 0.107 0.000 2.261 95 W HA 0.107 4.767 4.660 -0.000 0.000 0.323 95 W C -0.631 175.963 176.519 0.126 0.000 1.243 95 W CA -0.142 57.279 57.345 0.128 0.000 1.210 95 W CB 0.618 30.179 29.460 0.168 0.000 1.149 95 W HN 0.444 nan 8.180 nan 0.000 0.562 96 D N 4.879 125.092 120.400 -0.313 0.000 2.593 96 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 96 D C 0.828 176.728 176.300 -0.667 0.000 1.140 96 D CA -0.490 53.261 54.000 -0.415 0.000 0.855 96 D CB 1.493 42.220 40.800 -0.121 0.000 1.267 96 D HN 0.568 nan 8.370 nan 0.000 0.532 97 R N 2.691 122.731 120.500 -0.766 0.000 2.060 97 R HA -0.104 4.235 4.340 -0.000 0.000 0.225 97 R C 1.489 177.678 176.300 -0.184 0.000 1.155 97 R CA 1.841 57.614 56.100 -0.546 0.000 0.930 97 R CB -0.145 29.865 30.300 -0.483 0.000 0.829 97 R HN 0.630 nan 8.270 nan 0.000 0.433 98 D N 0.390 120.705 120.400 -0.142 0.000 2.220 98 D HA -0.261 4.379 4.640 -0.000 0.000 0.198 98 D C 1.168 177.449 176.300 -0.031 0.000 1.001 98 D CA 1.228 55.191 54.000 -0.062 0.000 0.875 98 D CB -0.194 40.572 40.800 -0.057 0.000 0.921 98 D HN 0.268 nan 8.370 nan 0.000 0.454 99 M N 0.000 119.576 119.600 -0.040 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411